2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione

C20H19N3O3S2 — CID 7428081

About 2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 7428081) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
• PubChem CID: 7428081
• Molecular Formula: C20H19N3O3S2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.09
• IUPAC Name: 2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
• SMILES: Cc1sc2nc(SCN3C(=O)c4ccccc4C3=O)n(C(C)C)c(=O)c2c1C
• InChI: InChI=1S/C20H19N3O3S2/c1-10(2)23-19(26)15-11(3)12(4)28-16(15)21-20(23)27-9-22-17(24)13-7-5-6-8-14(13)18(22)25/h5-8,10H,9H2,1-4H3
• InChIKey: RQNJLYKDQJNBCR-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 72.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione?

The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione (CID 7428081) is 2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione is Cc1sc2nc(SCN3C(=O)c4ccccc4C3=O)n(C(C)C)c(=O)c2c1C.

What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione?

The InChIKey is RQNJLYKDQJNBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-10(2)23-19(26)15-11(3)12(4)28-16(15)21-20(23)27-9-22-17(24)13-7-5-6-8-14(13)18(22)25/h5-8,10H,9H2,1-4H3.

What are the key properties of 2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione?

2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 413.52 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 7428081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).